PC-Compounds ::= { { id { id cid 70520320 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, element { f, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 19, 11, 50, 15, 52, 21, 26, 57, 28, 8, 11, 13, 18, 9, 12, 29, 10, 17, 30, 15, 16, 31, 14, 21, 14, 32, 33, 15, 34, 35, 22, 36, 37, 20, 23, 24, 19, 38, 39, 40, 41, 42, 20, 43, 25, 26, 44, 45, 46, 47, 48, 49, 27, 51, 28, 53, 54, 55, 28, 56 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 11, bottom 13, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 12, bottom 9, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 17, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 16, bottom 15, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 7, bottom 14, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 11, top 12, bottom 22, below 36, parity any, type tetrahedral }, tetrahedral { center 15, above 3, top 10, bottom 13, below 37, parity any, type tetrahedral }, tetrahedral { center 16, above 10, top 20, bottom 23, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 1, top 17, bottom 20, below 43, parity clockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 56489, 10, -4 }, { 80319, 10, -4 }, { 4795, 10, -3 }, { 100622, 10, -4 }, { 98566, 10, -4 }, { 2, 10, 0 }, { 73931, 10, -4 }, { 73931, 10, -4 }, { 65271, 10, -4 }, { 5661, 10, -3 }, { 83393, 10, -4 }, { 83393, 10, -4 }, { 65271, 10, -4 }, { 89229, 10, -4 }, { 5661, 10, -3 }, { 4751, 10, -3 }, { 65431, 10, -4 }, { 73931, 10, -4 }, { 56451, 10, -4 }, { 4743, 10, -3 }, { 91493, 10, -4 }, { 99229, 10, -4 }, { 47587, 10, -4 }, { 38242, 10, -4 }, { 38076, 10, -4 }, { 90465, 10, -4 }, { 28763, 10, -4 }, { 2868, 10, -3 }, { 7483, 10, -3 }, { 72664, 10, -4 }, { 63972, 10, -4 }, { 80883, 10, -4 }, { 88767, 10, -4 }, { 69256, 10, -4 }, { 61285, 10, -4 }, { 92046, 10, -4 }, { 5661, 10, -3 }, { 67612, 10, -4 }, { 71523, 10, -4 }, { 80131, 10, -4 }, { 73931, 10, -4 }, { 67731, 10, -4 }, { 51087, 10, -4 }, { 99229, 10, -4 }, { 105429, 10, -4 }, { 99229, 10, -4 }, { 53787, 10, -4 }, { 47635, 10, -4 }, { 41388, 10, -4 }, { 84476, 10, -4 }, { 38361, 10, -4 }, { 4795, 10, -3 }, { 381, 10, -2 }, { 87757, 10, -4 }, { 84502, 10, -4 }, { 2343, 10, -3 }, { 97928, 10, -4 } }, y { { -35791, 10, -4 }, { 17465, 10, -4 }, { 9902, 10, -4 }, { 973, 10, -3 }, { 29624, 10, -4 }, { -25622, 10, -4 }, { 4902, 10, -4 }, { -5098, 10, -4 }, { -10098, 10, -4 }, { -5098, 10, -4 }, { 7949, 10, -4 }, { -8146, 10, -4 }, { 9902, 10, -4 }, { -98, 10, -4 }, { 4902, 10, -4 }, { -10167, 10, -4 }, { -20513, 10, -4 }, { 14902, 10, -4 }, { -25791, 10, -4 }, { -20583, 10, -4 }, { 13813, 10, -4 }, { -98, 10, -4 }, { -167, 10, -4 }, { -4526, 10, -4 }, { -2608, 10, -3 }, { 2376, 10, -3 }, { -9805, 10, -4 }, { -20655, 10, -4 }, { -13551, 10, -4 }, { -14291, 10, -4 }, { -848, 10, -4 }, { -13815, 10, -4 }, { -11238, 10, -4 }, { 14651, 10, -4 }, { 14651, 10, -4 }, { -5621, 10, -4 }, { 11102, 10, -4 }, { -26317, 10, -4 }, { -19358, 10, -4 }, { 14902, 10, -4 }, { 21102, 10, -4 }, { 14902, 10, -4 }, { -28901, 10, -4 }, { -6298, 10, -4 }, { -98, 10, -4 }, { 6102, 10, -4 }, { -215, 10, -4 }, { 6033, 10, -4 }, { -119, 10, -4 }, { 22065, 10, -4 }, { 1673, 10, -4 }, { 16102, 10, -4 }, { -3228, 10, -3 }, { 29337, 10, -4 }, { 22061, 10, -4 }, { -6644, 10, -4 }, { 35791, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wavy, wavy, wedge-up, wedge-down }, aid1 { 7, 8, 9, 10, 11, 14, 15, 16, 19 }, aid2 { 18, 29, 30, 31, 2, 22, 3, 23, 1 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 79, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07839000000000000000000000000000001800000003060 80000000000060C00000001B00000800000F54A080020200000002008802A05200020000002000 00080801400048001012000100004000058000080183C8CCF0CF8000000000000000C000060000 30000180000C000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11,17-dihydroxy-17-(2- hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta [a]phenanthren-3-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11,17-dihydroxy-17-(2- hydroxy-1-oxoethyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclo penta[a]phenanthren-3-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(6S,8S,9S,10R,13S,14 S,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trime thyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11,17-dihydroxy-17-(2- hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta [a]phenanthren-3-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(6S,8S,9S,10R,13S,14S,17R)-6-fluoranyl-10,13,16-trimethyl- 11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-7,8,9,11,12,14,15,16-octahydro-6H- cyclopenta[a]phenanthren-3-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-17-glycoloyl-11,17-dih ydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phena nthren-3-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20 (15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,2 6,28H,6,8-10H2,1-3H3/t11?,13-,14-,16-,17?,19+,20-,21-,22-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MKPDWECBUAZOHP-KASCTQBCSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "392.19990218" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H29FO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "392.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC2C3CC(C4=CC(=O)C=CC4(C3C(CC2(C1(C(=O)CO)O)C)O)C)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@H]3C(C[C@@] 2([C@]1(C(=O)CO)O)C)O)C)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 948, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "392.19990218" } }, count { heavy-atom 28, atom-chiral 9, atom-chiral-def 7, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }